CID 233572

7511-47-9

Structural Information

Molecular Formula
C22H36O2
SMILES
CC(C)(C)CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C22H36O2/c1-19(2,3)13-21(7,8)15-11-18(24)16(12-17(15)23)22(9,10)14-20(4,5)6/h11-12H,13-14H2,1-10H3
InChIKey
RLNQIORMPFHCHW-UHFFFAOYSA-N
Compound name
2,5-bis(2,4,4-trimethylpentan-2-yl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

332.27155 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.27883 179.3
[M+Na]+ 355.26077 185.3
[M-H]- 331.26427 182.8
[M+NH4]+ 350.30537 194.5
[M+K]+ 371.23471 183.0
[M+H-H2O]+ 315.26881 175.0
[M+HCOO]- 377.26975 192.8
[M+CH3COO]- 391.28540 217.3
[M+Na-2H]- 353.24622 182.7
[M]+ 332.27100 183.3
[M]- 332.27210 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.